First-principles calculations of structural properties of Sc1-xInxN compound
- 作者：William Ló ; pez Pé ; rez ; Jairo Arbey Rodrí ; guez M ; Marí ; a G. Moreno-Armenta
- 关键词：DFT ; FP-LAPW ; GGA ; Structural properties
- 刊名：Physica B
- 出版年：2007
- 期刊代码：53_09214526
- 类别：ph
- 出版时间：1 September 2007
- 卷：398
- 期：2
- 页码：385-388
- 文件大小：310 K
摘要
We have applied the full-potential linearized augmented plane wave method (FP-LAPW) within the density functional theory to investigate the structural properties of Sc1-xInxN compound in sodium chloride and wurtzite structures. We have found that the lattice parameter (a) increases with the increment of the In-composition in both structures, while the bulk modulus diminishes with the increase of the In-composition. The lattice constant and the bulk modulus present a small bowing in both structures. We have also analyzed the relative stability of this ternary compound in the two studied phases. We have found that sodium chloride structure is the ground state phase for a In-composition range cb4212407ab7b8a4b60d" title="Click to view the MathML source">0
x<0.5, while the wurtzite structure is most stable in the range 0.5x1. The results for the binary compounds are in good agreement with the experimental data.
x<0.5, while the wurtzite structure is most stable in the range 0.5x1. The results for the binary compounds are in good agreement with the experimental data.